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PUBCHEM-ZINC03738964

 MMsINC code: MMs03065600
Type: Ionized
Formula: C21H25N2O3+
SMILES:   O(CC)c1c(cccc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C21H24N2O3/c1-4-26-21-15(6-5-7-18(21)25-3)19-20-14(10-11-22-19)16-12-13(24-2)8-9-17(16)23-20/h5-9,12,19,22-23H,4,10-11H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -3.97393  SlogP: 2.88817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118891  Sterimol/B1: 2.43964  Sterimol/B2: 2.85265  Sterimol/B3: 6.66608
  Sterimol/B4: 7.03426  Sterimol/L: 18.7407 
 
 Surface and Volume Properties
  Accessible surface: 634.278  Positive charged surface: 496.343  Negative charged surface: 132.655  Volume: 353.5
  Hydrophobic surface: 547.07  Hydrophilic surface: 87.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03065599
PUBCHEM-ZINC03738964